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BioLiP

PDB CCD ID: QOP
Number of entries in BioLiP: 4
Chemical formula: C17 H12 Cl2 F3 N7 O2 S
InChI: InChI=1S/C17H12Cl2F3N7O2S/c1-6(28-15(31)12-11(19)13(23)27-5-26-12)16-25-4-9(32-16)14(30)29-10-2-7(17(20,21)22)8(18)3-24-10/h2-6H,1H3,(H,28,31)(H2,23,26,27)(H,24,29,30)/t6-/m1/s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](NC(=O)c1ncnc(N)c1Cl)c2sc(cn2)C(=O)Nc3cc(c(Cl)cn3)C(F)(F)F
ACDLabs 12.01c3(C(NC(c1ncnc(c1Cl)N)=O)C)ncc(C(Nc2cc(C(F)(F)F)c(cn2)Cl)=O)s3
OpenEye OEToolkits 2.0.7C[C@H](c1ncc(s1)C(=O)Nc2cc(c(cn2)Cl)C(F)(F)F)NC(=O)c3c(c(ncn3)N)Cl
OpenEye OEToolkits 2.0.7CC(c1ncc(s1)C(=O)Nc2cc(c(cn2)Cl)C(F)(F)F)NC(=O)c3c(c(ncn3)N)Cl
CACTVS 3.385C[CH](NC(=O)c1ncnc(N)c1Cl)c2sc(cn2)C(=O)Nc3cc(c(Cl)cn3)C(F)(F)F
Name:6-amino-5-chloro-N-[(1R)-1-(5-{[5-chloro-4-(trifluoromethyl)pyridin-2-yl]carbamoyl}-1,3-thiazol-2-yl)ethyl]pyrimidine-4-carboxamide;
tovorafenib
ChEMBL: CHEMBL3348923
DrugBank: DB15266
ZINC: ZINC000043202464
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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